5-bromo-7-chloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 124226
• Molecular Formular: C8H3BrClNO2
• Molecular Mass: 260.47192
• Monoisotopic Mass: 258.90356802
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)Br)Cl
• Canonical SMILES: Brc1cc(Cl)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3BrClNO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
• InChIKey: UTTYWJPFQPXSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-7-chloro-1H-indole-2,3-dione
• Synonyms: 5-bromo-7-chloroindoline-2,3-dione; 5-bromo-7-chloro-1H-indole-2,3-dione; 5-bromo-7-chloro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 613656-97-6
• MDL Number: MFCD03618553
• PubChem SID: 162218579
• PubChem CID: 4659218

CALCULATED PROPERTIES

• Acid pKa: 8.369423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.973784
• LogD (pH = 7.4): 2.9323933
• Log P: 2.974341
• Molar Refractivity: 52.9026 cm^3
• Polarizability: 19.517952 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%